(4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide

C24H40N4O — CID 135693570

IUPAC(4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide
SMILESCCN1/C(=N\CC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCC(C)C)[C@H]1C
InChIInChI=1S/C24H40N4O/c1-7-28-19(6)22(23(29)25-15-17(2)3)21(27-24(28)26-16-18(4)5)14-13-20-11-9-8-10-12-20/h8-12,17-19,21-22H,7,13-16H2,1-6H3,(H,25,29)(H,26,27)/t19-,21+,22-/m1/s1
InChIKeyGQMWRSWPJSKAOH-BAGYTPMASA-N
MW400.61 g/mol
LogP3.70
Rot. Bonds9

About (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide

(4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide (PubChem CID 135693570) has the molecular formula C24H40N4O and a molecular weight of 400.61 g/mol. Its IUPAC name is (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide
PubChem CID135693570
Molecular FormulaC24H40N4O
Molecular Weight400.61 g/mol
Exact Mass400.32
IUPAC Name(4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide
SMILESCCN1/C(=N\CC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCC(C)C)[C@H]1C
InChIInChI=1S/C24H40N4O/c1-7-28-19(6)22(23(29)25-15-17(2)3)21(27-24(28)26-16-18(4)5)14-13-20-11-9-8-10-12-20/h8-12,17-19,21-22H,7,13-16H2,1-6H3,(H,25,29)(H,26,27)/t19-,21+,22-/m1/s1
InChIKeyGQMWRSWPJSKAOH-BAGYTPMASA-N
XLogP3.70
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide (CID 135693570) is (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide is CCN1/C(=N\CC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)NCC(C)C)[C@H]1C.
What is the InChIKey of (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide?
The InChIKey is GQMWRSWPJSKAOH-BAGYTPMASA-N. The full InChI is InChI=1S/C24H40N4O/c1-7-28-19(6)22(23(29)25-15-17(2)3)21(27-24(28)26-16-18(4)5)14-13-20-11-9-8-10-12-20/h8-12,17-19,21-22H,7,13-16H2,1-6H3,(H,25,29)(H,26,27)/t19-,21+,22-/m1/s1.
What are the key properties of (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide?
(4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide has a molecular weight of 400.61 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-1-ethyl-6-methyl-N-(2-methylpropyl)-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 135693570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).